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The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States
(American Chemical Society (ACS), 2019)
Although the unusual structural, magnetic,electronic, and spin characteristics of manganocene hasintrigued scientists for decades, a unified explanation andrationalization of its properties has not yet been provided.Results ...
Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area
(American Chemical Society (ACS), 2018)
Statistical analysis of data extracted from the Cambridge Structural Database (CSD) has been used to investigate the crystal structure properties of odialkoxybenzene derivatives, compounds containing two ether oxygen ...
Calculation of the Jahn-Teller parameters with DFT / Izračunavanje Jan-Telerovih parametara primenom teorije funkcionala gustine
(Serbian Chemical Society, 2019)
In this review, we present Density Functional Theory (DFT) procedure to calculate the Jahn-Teller (JT) parameters in a non-empirical way, which does not depend on the system at hand. Moreover, the Intrinsic Distortion Path ...
Ionic diffusion in iPP: DC electrical conductivity
(Elsevier, 2020)
This study provides a new insight into the relationships between absorption and adsorption processes that occur during the treatment of iPP in aqueous solutions of metal-chloride salts, as well as the impact of these ...
Ideal efficiency of resonant cavity-enhanced perovskite solar cells
(Springer Science and Business Media LLC, 2020)
Perovskite solar cells (PSCs) have attracted significant attention in recent years due to the rapid increase in device efficiency (reaching over 25% in 2019), ease of fabrication, and the potential to produce low-cost ...
Complex investigation of charge storage behavior of microporous carbon synthesized by zeolite template
(Elsevier, 2016)
Microporous zeolite templated carbon (ZTC) was synthesized by impregnation method using zeolite Y (Na-form) as a template, and furfuryl alcohol as a carbon precursor. The characterization was carried out by X-ray diffractometry, ...
Forced periodic operations of a chemical reactor for methanol synthesis – The search for the best scenario based on Nonlinear Frequency Response Method. Part I Single input modulations
(Elsevier, 2022)
In this two-part paper a comprehensive study of the potential to improve performance criteria of a methanol synthesis reactor through forced periodical operations is presented. The study uses the Nonlinear Frequency Response ...
Synthesis and anti-Candida activity of novel benzothiepino[3,2-c]pyridine derivatives
(Wiley, Hoboken, 2016)
A novel series of thiepine derivatives were synthesized and evaluated as potential antimicrobials. All the synthesized compounds were evaluated for their antimicrobial activities in vitro against the fungi Candida albicans ...
The synthesis of 2,5-bis(4-amidinophenyl)thiophene derivatives providing submicromolar-range inhibition of the botulinum neurotoxin serotype A metalloprotease
(Elsevier France-Editions Scientifiques Medicales Elsevier, Paris, 2012)
Botulinum neurotoxins (BoNTs), composed of a family of seven serotypes (categorized A-G), are the deadliest of known biological toxins. The activity of the metalloprotease, light chain (LC) component of the toxins is ...
Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules
(Wiley, Hoboken, 2017)
Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large ...